4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine

C17H18N2S2 — CID 10543311

IUPAC4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine
SMILESCCCCc1nc(SCc2ccccc2)c2sccc2n1
InChIInChI=1S/C17H18N2S2/c1-2-3-9-15-18-14-10-11-20-16(14)17(19-15)21-12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3
InChIKeyRTNCKTWVZVTRSP-UHFFFAOYSA-N
MW314.48 g/mol
LogP5.33
Rot. Bonds6

About 4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine

4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine (PubChem CID 10543311) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine
PubChem CID10543311
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine
SMILESCCCCc1nc(SCc2ccccc2)c2sccc2n1
InChIInChI=1S/C17H18N2S2/c1-2-3-9-15-18-14-10-11-20-16(14)17(19-15)21-12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3
InChIKeyRTNCKTWVZVTRSP-UHFFFAOYSA-N
XLogP5.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine?
The IUPAC name of 4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine (CID 10543311) is 4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine is CCCCc1nc(SCc2ccccc2)c2sccc2n1.
What is the InChIKey of 4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine?
The InChIKey is RTNCKTWVZVTRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c1-2-3-9-15-18-14-10-11-20-16(14)17(19-15)21-12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3.
What are the key properties of 4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine?
4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine has a molecular weight of 314.48 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-butylthieno[3,2-d]pyrimidine is sourced from PubChem (CID 10543311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).